4-[5-[(4-ethylphenyl)amino]-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid

Systemtic Name: 4-[5-[(4-ethylphenyl)amino]-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid Openeye Name: 4-[5-(4-ethylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid CAS Name: 4-[5-(4-ethylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid IUPAC Name: 4-[5-(4-ethylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid Traditional Name: 4-[5-(4-ethylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid Formula: C18H18N3O2S+ MolecularWeight: 340.41942

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)NC2=N[N+](=C(S2)C3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CCC1=CC=C(C=C1)NC2=N[N+](=C(S2)C3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C18H17N3O2S/c1-3-12-4-10-15(11-5-12)19-18-20-21(2)16(24-18)13-6-8-14(9-7-13)17(22)23/h4-11H,3H2,1-2H3,(H-,19,20,22,23)/p+1